19-(1-adamantyl)-5-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene

C39H43N2+ — CID 166030236

About 19-(1-adamantyl)-5-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene

19-(1-adamantyl)-5-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (PubChem CID 166030236) has the molecular formula C39H43N2+ and a molecular weight of 539.79 g/mol. Its IUPAC name is 19-(1-adamantyl)-5-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

Molecular Properties

• Compound Name: 19-(1-adamantyl)-5-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• PubChem CID: 166030236
• Molecular Formula: C39H43N2+
• Molecular Weight: 539.79 g/mol
• Exact Mass: 539.34
• IUPAC Name: 19-(1-adamantyl)-5-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• SMILES: Cc1cc2c3cc(CC(C)(C)C)ccc3n3c4cc(C56CC7CC(CC(C7)C5)C6)cc5cc[n+](C)c(c(c1C)c23)c54
• InChI: InChI=1S/C39H43N2/c1-22-11-31-30-15-24(18-38(3,4)5)7-8-32(30)41-33-17-29(39-19-25-12-26(20-39)14-27(13-25)21-39)16-28-9-10-40(6)37(35(28)33)34(23(22)2)36(31)41/h7-11,15-17,25-27H,12-14,18-21H2,1-6H3/q+1
• InChIKey: SUMLDJQYABFIBG-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.79
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-(1-adamantyl)-5-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The IUPAC name of 19-(1-adamantyl)-5-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (CID 166030236) is 19-(1-adamantyl)-5-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

What is the SMILES notation for 19-(1-adamantyl)-5-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The canonical SMILES for 19-(1-adamantyl)-5-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is Cc1cc2c3cc(CC(C)(C)C)ccc3n3c4cc(C56CC7CC(CC(C7)C5)C6)cc5cc[n+](C)c(c(c1C)c23)c54.

What is the InChIKey of 19-(1-adamantyl)-5-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The InChIKey is SUMLDJQYABFIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N2/c1-22-11-31-30-15-24(18-38(3,4)5)7-8-32(30)41-33-17-29(39-19-25-12-26(20-39)14-27(13-25)21-39)16-28-9-10-40(6)37(35(28)33)34(23(22)2)36(31)41/h7-11,15-17,25-27H,12-14,18-21H2,1-6H3/q+1.

What are the key properties of 19-(1-adamantyl)-5-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

19-(1-adamantyl)-5-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene has a molecular weight of 539.79 g/mol, XLogP of 9.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(1-adamantyl)-5-(2,2-dimethylpropyl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is sourced from PubChem (CID 166030236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).